10-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene

C28H8F14O — CID 88877460

About 10-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene

10-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene (PubChem CID 88877460) has the molecular formula C28H8F14O and a molecular weight of 626.34 g/mol. Its IUPAC name is 10-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene.

Molecular Properties

• Compound Name: 10-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene
• PubChem CID: 88877460
• Molecular Formula: C28H8F14O
• Molecular Weight: 626.34 g/mol
• Exact Mass: 626.04
• IUPAC Name: 10-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene
• SMILES: COc1cc(F)c(-c2c3cc(F)ccc3c(-c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3c(F)c(F)c(F)c(F)c23)c(F)c1
• InChI: InChI=1S/C28H8F14O/c1-43-8-5-11(30)15(12(31)6-8)14-10-4-7(29)2-3-9(10)13(16-17(14)21(33)27(39)26(38)20(16)32)18-22(34)24(36)19(28(40,41)42)25(37)23(18)35/h2-6H,1H3
• InChIKey: KVBVQJFHEQIFHN-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.34
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?

The IUPAC name of 10-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene (CID 88877460) is 10-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene.

What is the SMILES notation for 10-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?

The canonical SMILES for 10-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene is COc1cc(F)c(-c2c3cc(F)ccc3c(-c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3c(F)c(F)c(F)c(F)c23)c(F)c1.

What is the InChIKey of 10-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?

The InChIKey is KVBVQJFHEQIFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H8F14O/c1-43-8-5-11(30)15(12(31)6-8)14-10-4-7(29)2-3-9(10)13(16-17(14)21(33)27(39)26(38)20(16)32)18-22(34)24(36)19(28(40,41)42)25(37)23(18)35/h2-6H,1H3.

What are the key properties of 10-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?

10-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene has a molecular weight of 626.34 g/mol, XLogP of 9.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2,6-difluoro-4-methoxyphenyl)-1,2,3,4,6-pentafluoro-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene is sourced from PubChem (CID 88877460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).